methiozolin_CONF210_water

Title:	methiozolin_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374887
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17F2NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
methiozolin_CONF210_water
S	2.994386	-1.264456	0.571071
F	-4.006600	-0.859321	0.604195
F	-0.765137	-0.895088	-2.768449
O	-0.859209	0.565524	1.286401
O	-2.692849	1.547180	-0.671507
N	0.361670	-0.039241	1.150628
C	-0.794199	1.926912	0.799293
C	0.705814	2.218329	0.751568
C	-1.345635	1.964809	-0.622930
C	1.249099	0.827817	0.843839
C	-1.571625	2.803993	1.756680
C	2.620287	0.423764	0.631091
C	3.744885	1.197753	0.462643
C	-2.967273	0.506312	-1.586973
C	-2.436852	-0.824653	-1.124632
C	4.906708	0.393012	0.289411
C	3.807178	2.693312	0.460355
C	4.652368	-0.942201	0.324355
C	-2.980303	-1.459805	-0.015328
C	-1.358545	-1.469832	-1.711170
C	-2.525738	-2.664368	0.476659
C	-0.853998	-2.675667	-1.260868
C	-1.451581	-3.269717	-0.161455
H	1.050561	2.828403	1.590383
H	1.003344	2.728428	-0.165814
H	-0.709375	1.355504	-1.274594
H	-1.268559	2.995142	-0.989577
H	-1.544874	3.840459	1.419792
H	-2.616801	2.502137	1.828740
H	-1.136341	2.764327	2.755464
H	-2.581879	0.745060	-2.581435
H	-4.053210	0.458773	-1.679089
H	5.894180	0.808784	0.144643
H	4.841571	3.024757	0.386444
H	3.267394	3.122714	-0.384191
H	3.389043	3.124822	1.369379
H	5.358403	-1.751878	0.215702
H	-2.994208	-3.117130	1.339992
H	-0.011501	-3.135303	-1.759865
H	-1.073922	-4.213292	0.207630

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C18	1.706933
S1	C12	1.730214
F2	C19	1.340774
F3	C20	1.341754
O4	C7	1.447369
O4	N6	1.369204
O5	C14	1.413079
O5	C9	1.411297
N6	C10	1.278061
C7	C8	1.528804
C7	C9	1.525856
C7	C11	1.513358
C8	C10	1.495726
C8	H24	1.093001
C8	H25	1.091016
C9	H27	1.096338
C9	H26	1.095785
C10	C12	1.445226
C11	H28	1.090170
C11	H29	1.090276
C11	H30	1.090236
C12	C13	1.375556
C13	C17	1.496857
C13	C16	1.423886
C14	H31	1.092924
C14	H32	1.090873
C14	C15	1.505514
C15	C19	1.388997
C15	C20	1.386733
C16	C18	1.359670
C16	H33	1.081168
C17	H36	1.089662
C17	H35	1.090418
C17	H34	1.088709
C18	H37	1.079754
C19	C21	1.378279
C20	C22	1.382526
C21	H38	1.081574
C21	C23	1.388326
C22	C23	1.385175
C22	H39	1.081695
C23	H40	1.081288

Solvation input


CPCM Dielectric	-0.03812773Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18375621	Eh
Nuclear Repulsion	2181.53447152	Eh
Electronic Energy	-3642.71822773	Eh
One Electron Energy	-6342.71813742	Eh
Two Electron Energy	2699.99990969	Eh
Potential Energy	-2917.33112369	Eh
Kinetic Energy	1456.14736748	Eh
Virial Ratio	2.00345871
Dispersion correction	-0.022163644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.62235	-8.61232	2.01003
y	18.76464	-17.37762	1.38701
z	3.88738	-4.65669	-0.76931
μ [Debye]			6.50813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18375621	Eh
Final Single Point Energy	-1461.20591985
CPCM Dielectric	-0.03812773	Eh
Nuclear Repulsion	2181.53447152	Eh
Dispersion correction	-0.022163644	Eh

Report data

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